CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-385.338475
Energy at 298.15K	-385.346270
HF Energy	-385.338475
Nuclear repulsion energy	451.270504

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3132	13.64
2	A₁	3150	3105	7.49
3	A₁	3118	3074	26.23
4	A₁	3089	3045	8.35
5	A₁	3079	3035	0.32
6	A₁	1612	1589	45.15
7	A₁	1552	1530	6.96
8	A₁	1462	1441	20.11
9	A₁	1396	1376	57.95
10	A₁	1281	1263	0.09
11	A₁	1218	1200	0.50
12	A₁	1063	1048	6.46
13	A₁	948	934	1.36
14	A₁	886	874	1.71
15	A₁	807	795	3.67
16	A₁	668	659	0.75
17	A₁	400	395	0.95
18	A₂	953	939	0.00
19	A₂	848	836	0.00
20	A₂	764	754	0.00
21	A₂	709	699	0.00
22	A₂	416	410	0.00
23	A₂	160	157	0.00
24	B₁	962	948	0.18
25	B₁	939	925	5.90
26	B₁	893	880	0.13
27	B₁	757	746	92.72
28	B₁	718	708	3.43
29	B₁	590	582	1.35
30	B₁	552	544	6.03
31	B₁	312	307	6.79
32	B₁	164	162	1.35
33	B₂	3168	3123	14.05
34	B₂	3110	3065	34.76
35	B₂	3080	3036	17.02
36	B₂	1617	1594	2.11
37	B₂	1527	1505	7.64
38	B₂	1458	1438	4.55
39	B₂	1406	1385	0.54
40	B₂	1333	1314	0.02
41	B₂	1293	1275	4.08
42	B₂	1231	1214	7.36
43	B₂	1171	1154	0.16
44	B₂	1051	1036	5.16
45	B₂	1038	1023	4.58
46	B₂	743	733	0.06
47	B₂	487	480	1.27
48	B₂	325	320	0.62

Unscaled Zero Point Vibrational Energy (zpe) 31340.6 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 30892.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G*

A	B	C
0.09415	0.04136	0.02874

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.515
C2	0.000	2.721
C3	1.272	-1.919
C4	-1.272	-1.919
C5	1.601	-0.554
C6	-1.601	-0.554
C7	0.752	0.557
C8	-0.752	0.557
C9	1.155	1.910
C10	-1.155	1.910
H11	0.000	-3.613
H12	0.000	3.814
H13	2.121	-2.612
H14	-2.121	-2.612
H15	2.675	-0.322
H16	-2.675	-0.322
H17	2.190	2.257
H18	-2.190	2.257

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2360	1.4046	1.4046	2.5320	2.5320	3.1630	3.1630	4.5736	4.5736	1.0976	6.3293	2.1235	2.1235	3.4591	3.4591	5.2512	5.2512
C2	5.2360		4.8112	4.8112	3.6447	3.6447	2.2906	2.2906	1.4110	1.4110	6.3336	1.0932	5.7393	5.7393	4.0513	4.0513	2.2385	2.2385
C3	1.4046	4.8112		2.5437	1.4048	3.1807	2.5304	3.1981	3.8311	4.5335	2.1180	5.8727	1.0962	3.4632	2.1259	4.2576	4.2765	5.4249
C4	1.4046	4.8112	2.5437		3.1807	1.4048	3.1981	2.5304	4.5335	3.8311	2.1180	5.8727	3.4632	1.0962	4.2576	2.1259	5.4249	4.2765
C5	2.5320	3.6447	1.4048	3.1807		3.2016	1.3980	2.6016	2.5037	3.6964	3.4528	4.6517	2.1233	4.2534	1.0987	4.2819	2.8721	4.7193
C6	2.5320	3.6447	3.1807	1.4048	3.2016		2.6016	1.3980	3.6964	2.5037	3.4528	4.6517	4.2534	2.1233	4.2819	1.0987	4.7193	2.8721
C7	3.1630	2.2906	2.5304	3.1981	1.3980	2.6016		1.5036	1.4117	2.3379	4.2372	3.3426	3.4524	4.2777	2.1144	3.5376	2.2270	3.3978
C8	3.1630	2.2906	3.1981	2.5304	2.6016	1.3980	1.5036		2.3379	1.4117	4.2372	3.3426	4.2777	3.4524	3.5376	2.1144	3.3978	2.2270
C9	4.5736	1.4110	3.8311	4.5335	2.5037	3.6964	1.4117	2.3379		2.3098	5.6424	2.2268	4.6243	5.5842	2.7004	4.4327	1.0918	3.3629
C10	4.5736	1.4110	4.5335	3.8311	3.6964	2.5037	2.3379	1.4117	2.3098		5.6424	2.2268	5.5842	4.6243	4.4327	2.7004	3.3629	1.0918
H11	1.0976	6.3336	2.1180	2.1180	3.4528	3.4528	4.2372	4.2372	5.6424	5.6424		7.4269	2.3456	2.3456	4.2408	4.2408	6.2655	6.2655
H12	6.3293	1.0932	5.8727	5.8727	4.6517	4.6517	3.3426	3.3426	2.2268	2.2268	7.4269		6.7672	6.7672	4.9256	4.9256	2.6868	2.6868
H13	2.1235	5.7393	1.0962	3.4632	2.1233	4.2534	3.4524	4.2777	4.6243	5.5842	2.3456	6.7672		4.2427	2.3560	5.3148	4.8700	6.5038
H14	2.1235	5.7393	3.4632	1.0962	4.2534	2.1233	4.2777	3.4524	5.5842	4.6243	2.3456	6.7672	4.2427		5.3148	2.3560	6.5038	4.8700
H15	3.4591	4.0513	2.1259	4.2576	1.0987	4.2819	2.1144	3.5376	2.7004	4.4327	4.2408	4.9256	2.3560	5.3148		5.3496	2.6246	5.5064
H16	3.4591	4.0513	4.2576	2.1259	4.2819	1.0987	3.5376	2.1144	4.4327	2.7004	4.2408	4.9256	5.3148	2.3560	5.3496		5.5064	2.6246
H17	5.2512	2.2385	4.2765	5.4249	2.8721	4.7193	2.2270	3.3978	1.0918	3.3629	6.2655	2.6868	4.8700	6.5038	2.6246	5.5064		4.3800
H18	5.2512	2.2385	5.4249	4.2765	4.7193	2.8721	3.3978	2.2270	3.3629	1.0918	6.2655	2.6868	6.5038	4.8700	5.5064	2.6246	4.3800

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.651	C1	C3	H13	115.693
C1	C4	C6	128.651	C1	C4	H14	115.693
C2	C9	C7	108.478	C2	C9	H17	126.380
C2	C10	C8	108.478	C2	C10	H18	126.380
C3	C1	C4	129.783	C3	C1	H11	115.109
C3	C5	C7	129.064	C3	C5	H15	115.709
C4	C1	H11	115.109	C4	C6	C8	129.064
C4	C6	H16	115.709	C5	C3	H13	115.656
C5	C7	C8	127.393	C5	C7	C9	126.017
C6	C4	H14	115.656	C6	C8	C7	127.393
C6	C8	C10	126.017	C7	C5	H15	115.227
C7	C8	C10	106.590	C7	C9	H17	125.142
C8	C6	H16	115.227	C8	C7	C9	106.590
C8	C10	H18	125.142	C9	C2	C10	109.864
C9	C2	H12	125.068	C10	C2	H12	125.068

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.119
2	C	-0.155
3	C	-0.152
4	C	-0.152
5	C	-0.187
6	C	-0.187
7	C	0.116
8	C	0.116
9	C	-0.198
10	C	-0.198
11	H	0.145
12	H	0.137
13	H	0.141
14	H	0.141
15	H	0.146
16	H	0.146
17	H	0.131
18	H	0.131

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.940	0.940
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.422	0.000	0.000
y	0.000	-50.197	0.000
z	0.000	0.000	-50.792

Traceless
	x	y	z
x	-11.927	0.000	0.000
y	0.000	6.410	0.000
z	0.000	0.000	5.518

Polar
3z²-r²	11.035
x²-y²	-12.225
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.961	0.000	0.000
y	0.000	17.668	0.000
z	0.000	0.000	26.509

<r²> (average value of r²) Å²

<r²>	369.277
(<r²>)^1/2	19.217

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: PBEPBE/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C10H8 (Azulene)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)